Gaussian 09 GINC-KIMIK2034 CBGUSER 000097607 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11579999999998 0 1 AuxInfo=1/0/N:13,9,12,10,11,6,7,8,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:24O1NN2N2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s2;s2;s6;s7;s10s11;s8;s6;s7;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23157.inp" -scrdir="/scratch/" chk=000097607.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 13 8 4 8 9 4 5 6 7 10 14 11 15 13 16 17 18 12 19 12 20 21 22 23 24 1.2326 1.3734 1.3946 1.4584 1.2484 1.4049 1.3917 1.3917 1.3949 1.0866 1.3949 1.0867 1.5116 1.0939 1.0933 1.094 1.3946 1.086 1.395 1.086 1.0861 1.0936 1.0941 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 8 4 2 3 3 6 5 5 10 5 5 11 1 1 2 2 2 2 16 16 17 6 6 12 7 7 12 10 10 11 8 8 8 22 22 23 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 9 9 5 3 6 7 7 10 14 14 11 15 15 2 13 13 16 17 18 17 18 18 12 19 19 12 20 20 11 21 21 22 23 24 23 24 24 117.8684 120.9685 121.163 109.6763 114.322 119.7575 119.7823 120.4601 119.7694 120.7174 119.5132 119.7663 120.7168 119.5169 124.4287 119.8969 115.6744 109.1678 111.0873 109.1656 108.575 110.2693 108.5697 120.0038 120.002 119.9942 119.9944 120.0084 119.9972 120.0059 120.0032 119.9909 110.1871 109.4701 110.195 108.4211 110.1036 108.42 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 9 4 4 9 9 4 4 4 8 8 8 5 4 4 3 3 7 7 3 3 6 6 5 5 14 14 5 5 15 15 1 1 1 2 2 2 6 6 19 19 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 4 4 8 8 8 8 9 9 9 9 9 9 4 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 3 3 1 13 1 13 16 17 18 16 17 18 2 6 7 10 14 10 14 11 15 11 15 12 19 12 19 12 20 12 20 22 23 24 22 23 24 11 21 11 21 10 21 10 21 -179.9923 -0.0337 179.9641 -0.0213 0.0055 -179.9799 -60.2983 179.9997 60.3057 119.6589 -0.043 -119.737 179.908 89.9956 -89.9787 -179.9548 0.0677 0.0193 -179.9581 179.961 -0.0765 -0.0132 179.9494 -0.0162 -179.996 179.9615 -0.0183 0.0039 179.9878 -179.9591 0.0248 119.187 0.0379 -119.1148 -60.8269 -179.976 60.8713 0.0071 -179.9883 179.9869 -0.0085 -0.0009 179.9945 -179.9848 0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4660 LenP2D= 15959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.38D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00612 0.00919 0.01264 0.01303 0.01573 0.01648 0.01770 0.02046 0.02152 0.02155 0.02158 0.02165 0.02167 0.02173 0.02179 0.02352 0.05390 0.06945 0.07445 0.07516 0.07798 0.13647 0.15428 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16119 0.16214 0.19367 0.22006 0.22044 0.23514 0.24412 0.25000 0.25182 0.25729 0.27995 0.30675 0.34310 0.34359 0.34384 0.34401 0.34462 0.34533 0.35183 0.35202 0.35243 0.35277 0.35401 0.37040 0.39369 0.42285 0.42318 0.43190 0.45889 0.46472 0.46503 0.46990 0.49761 0.52810 0.78740 0.85229 RFO step: Lambda=-1.34413788D-06. 1 2 3 0.00309925 0.00000685 0.00000000 0.00000307 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.38044 2.62842 2.69987 2.78751 2.45976 2.73432 2.67626 2.67623 2.66886 2.06960 2.66886 2.06961 2.86801 2.08494 2.07742 2.08492 2.67276 2.07059 2.67276 2.07058 2.06968 2.08405 2.07831 2.08408 2.03022 2.13228 2.12068 1.98354 1.96637 2.09066 2.09048 2.09880 2.08808 2.08749 2.10761 2.08807 2.08749 2.10762 2.08276 2.16161 2.03881 1.92084 1.86853 1.92086 1.93559 1.88286 1.93558 2.10217 2.08581 2.09520 2.10219 2.08579 2.09521 2.08700 2.09808 2.09809 1.94053 1.88165 1.94063 1.92065 1.86026 1.92058 3.14155 -0.00025 3.13948 0.00127 -0.00190 -3.14012 -1.03640 -3.14156 1.03646 2.10497 -0.00019 -2.10535 -3.13826 1.61674 -1.61106 3.06573 -0.07205 0.01076 -3.12702 -3.06570 0.07203 -0.01072 3.12701 -0.00494 3.13499 3.13279 -0.01046 0.00485 -3.13506 -3.13283 0.01044 2.10856 0.00187 -2.10481 -1.03658 3.13991 1.03324 -0.00088 -3.13887 -3.14080 0.00440 0.00092 3.13891 3.14083 -0.00437 -0.00014 -0.00022 0.00011 -0.00003 0.00019 0.00015 0.00000 0.00006 0.00006 0.00003 0.00006 0.00003 0.00007 0.00001 0.00003 0.00002 0.00008 0.00001 0.00007 0.00001 0.00003 0.00002 0.00006 0.00000 0.00008 0.00000 -0.00008 -0.00016 0.00021 -0.00013 0.00009 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00004 0.00008 -0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00035 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00007 -0.00005 0.00007 0.00007 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00008 0.00026 -0.00004 -0.00004 -0.00030 -0.00021 -0.00003 -0.00001 -0.00006 -0.00004 -0.00006 -0.00005 0.00016 -0.00003 0.00005 -0.00002 -0.00009 -0.00001 -0.00009 -0.00001 -0.00004 -0.00008 0.00001 -0.00009 0.00029 -0.00023 -0.00006 0.00067 -0.00060 0.00000 0.00014 -0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00003 -0.00035 -0.00022 0.00057 -0.00006 -0.00006 -0.00008 0.00002 0.00013 0.00004 0.00006 -0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00003 0.00003 -0.00001 -0.00009 -0.00008 0.00004 0.00010 0.00005 0.00004 0.00010 0.00104 -0.00065 0.00098 -0.00072 -0.00012 -0.00008 -0.00004 -0.00006 -0.00001 0.00002 -0.00209 -0.00101 -0.00003 0.00085 0.00047 -0.00015 -0.00053 -0.00084 -0.00046 0.00015 0.00053 -0.00026 -0.00005 0.00012 0.00034 0.00026 0.00005 -0.00012 -0.00033 -0.00080 -0.00078 -0.00073 0.00099 0.00100 0.00105 0.00067 0.00012 0.00045 -0.00010 -0.00067 -0.00012 -0.00046 0.00009 -0.00057 -0.00138 0.00030 -0.00004 0.00124 0.00113 -0.00022 -0.00019 0.00007 0.00003 0.00008 0.00003 -0.00044 0.00004 -0.00023 0.00005 0.00007 -0.00007 0.00006 -0.00007 0.00003 0.00016 -0.00015 0.00013 -0.00011 0.00033 -0.00022 -0.00211 0.00076 -0.00022 0.00006 0.00014 0.00003 0.00007 -0.00010 0.00005 0.00007 -0.00012 0.00048 0.00058 -0.00104 0.00012 0.00056 0.00013 -0.00027 -0.00030 -0.00024 -0.00021 0.00023 -0.00003 -0.00024 0.00026 -0.00002 0.00022 -0.00011 -0.00011 0.00032 0.00069 0.00013 -0.00041 -0.00040 -0.00037 0.00002 0.00026 0.00231 -0.00155 0.00208 -0.00179 0.00001 -0.00007 -0.00020 0.00026 0.00018 0.00005 -0.00215 0.00228 0.00197 -0.00003 0.00042 0.00029 0.00073 0.00010 -0.00038 -0.00023 -0.00071 0.00036 0.00003 -0.00009 -0.00042 -0.00047 -0.00010 0.00001 0.00039 -0.00184 -0.00197 -0.00204 0.00221 0.00208 0.00201 -0.00106 -0.00002 -0.00073 0.00032 0.00112 0.00007 0.00074 -0.00030 -0.00049 -0.00113 0.00026 -0.00008 0.00094 0.00092 -0.00026 -0.00020 0.00001 -0.00001 0.00002 -0.00002 -0.00028 0.00001 -0.00018 0.00002 -0.00002 -0.00008 -0.00003 -0.00007 -0.00001 0.00008 -0.00014 0.00004 0.00019 0.00010 -0.00029 -0.00144 0.00016 -0.00023 0.00019 0.00009 0.00003 0.00004 -0.00007 0.00006 0.00004 -0.00010 0.00013 0.00035 -0.00047 0.00007 0.00051 0.00005 -0.00026 -0.00016 -0.00020 -0.00015 0.00018 -0.00004 -0.00019 0.00023 -0.00003 0.00017 -0.00008 -0.00009 0.00031 0.00060 0.00005 -0.00037 -0.00030 -0.00032 0.00007 0.00037 0.00336 -0.00220 0.00306 -0.00250 -0.00011 -0.00015 -0.00024 0.00020 0.00017 0.00007 -0.00424 0.00127 0.00195 0.00082 0.00089 0.00014 0.00021 -0.00075 -0.00085 -0.00008 -0.00018 0.00010 -0.00002 0.00003 -0.00008 -0.00021 -0.00005 -0.00011 0.00005 -0.00264 -0.00275 -0.00277 0.00320 0.00308 0.00306 -0.00039 0.00010 -0.00028 0.00022 0.00045 -0.00004 0.00028 -0.00021 2.37995 2.62730 2.70013 2.78743 2.46070 2.73525 2.67600 2.67603 2.66887 2.06959 2.66888 2.06959 2.86773 2.08495 2.07725 2.08495 2.67274 2.07051 2.67273 2.07051 2.06966 2.08413 2.07817 2.08412 2.03041 2.13238 2.12040 1.98210 1.96653 2.09043 2.09067 2.09889 2.08811 2.08753 2.10754 2.08813 2.08753 2.10752 2.08289 2.16196 2.03833 1.92091 1.86904 1.92092 1.93533 1.88269 1.93538 2.10202 2.08599 2.09517 2.10200 2.08601 2.09518 2.08717 2.09800 2.09801 1.94084 1.88225 1.94068 1.92028 1.85996 1.92026 -3.14156 0.00012 -3.14035 -0.00094 0.00116 3.14057 -1.03651 3.14148 1.03622 2.10518 -0.00002 -2.10528 3.14068 1.61801 -1.60911 3.06655 -0.07116 0.01090 -3.12681 -3.06644 0.07119 -0.01080 3.12683 -0.00484 3.13497 3.13282 -0.01055 0.00464 -3.13511 -3.13294 0.01049 2.10592 -0.00089 -2.10758 -1.03338 -3.14019 1.03630 -0.00127 -3.13877 -3.14107 0.00462 0.00137 3.13887 3.14111 -0.00458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000066 0.008697 0.003099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.569905e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 13 8 4 8 9 4 5 6 7 10 14 11 15 13 16 17 18 12 19 12 20 21 22 23 24 1.2597 1.3909 1.4287 1.4751 1.3016 1.4469 1.4162 1.4162 1.4123 1.0952 1.4123 1.0952 1.5177 1.1033 1.0993 1.1033 1.4144 1.0957 1.4144 1.0957 1.0952 1.1028 1.0998 1.1028 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 8 4 2 3 3 6 5 5 10 5 5 11 1 1 2 2 2 2 16 16 17 6 6 12 7 7 12 10 10 11 8 8 8 22 22 23 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 9 9 5 3 6 7 7 10 14 14 11 15 15 2 13 13 16 17 18 17 18 18 12 19 19 12 20 20 11 21 21 22 23 24 23 24 24 116.323 122.1707 121.5063 113.6486 112.6648 119.7858 119.7759 120.2526 119.6382 119.6042 120.7572 119.6376 119.6046 120.7575 119.3335 123.8511 116.8151 110.0562 107.0588 110.0574 110.9014 107.8797 110.9006 120.4457 119.5079 120.0464 120.4466 119.5067 120.0467 119.5765 120.2113 120.212 111.184 107.8107 111.1897 110.0452 106.5849 110.0413 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 8 9 4 4 9 9 4 4 4 8 8 8 5 4 4 3 3 7 7 3 3 6 6 5 5 14 14 5 5 15 15 1 1 1 2 2 2 6 6 19 19 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 4 4 8 8 8 8 9 9 9 9 9 9 4 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 3 3 1 13 1 13 16 17 18 16 17 18 2 6 7 10 14 10 14 11 15 11 15 12 19 12 19 12 20 12 20 22 23 24 22 23 24 11 21 11 21 10 21 10 -180.0022 -0.0142 -180.121 0.0725 -0.1091 180.0844 -59.3812 180.0018 59.3849 120.6061 -0.0109 -120.6277 180.1907 92.6324 -92.3069 175.6534 -4.1281 0.6165 -179.1649 -175.6514 4.1272 -0.6141 179.1645 -0.283 179.6216 179.4959 -0.5995 0.2781 -179.6258 -179.4979 0.5982 120.8118 0.1069 -120.5968 -59.3914 -180.0963 59.2001 -0.0502 -179.8437 -179.9544 0.2521 0.0527 179.8462 179.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,9,12,10,11,6,7,8,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:24O1NN2N2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s2;s2;s6;s7;s10s11;s8;s6;s7;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325504 0.000000 4.524823 2.203857 0.000000 3.528219 1.373406 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1.414363 1.414362 0.000000 2.453573 2.510160 4.033640 2.732254 4.818935 5.481179 5.475757 1.517685 3.891260 6.595979 6.591520 7.091091 0.000000 6.356561 4.294144 2.694337 3.270119 2.176583 1.095185 3.444652 5.303156 4.788579 2.185409 3.923261 3.449439 5.396283 0.000000 6.355592 4.294813 2.694129 3.265392 2.176577 3.444660 1.095189 5.300991 4.795719 3.923285 2.185417 3.449454 5.386556 4.342821 0.000000 3.582714 2.123537 2.670980 2.818922 4.030110 5.078036 4.631612 3.256348 1.103303 6.366263 6.017885 6.769978 4.509547 5.091264 4.272770 0.000000 2.309166 2.082259 3.746826 3.377513 5.192625 6.021960 6.026013 2.549693 1.099326 7.409201 7.412477 8.020911 4.057037 5.761994 5.769492 1.814171 0.000000 3.583972 2.123545 2.670843 2.818960 4.028087 4.624113 5.080353 3.256479 1.103293 6.011026 6.367026 6.766789 4.510429 4.261077 5.097620 1.783811 1.814155 0.000000 8.642563 6.536046 4.645927 5.292218 3.436111 2.172452 3.923861 7.488980 7.116811 1.095707 3.439102 2.180114 7.280323 2.512111 5.018974 7.224138 8.145450 6.662734 0.000000 8.641861 6.536484 4.645783 5.289299 3.436084 3.923839 2.172440 7.487462 7.121598 3.439103 1.095706 2.180115 7.273147 5.018948 2.512099 6.671993 8.150742 7.226928 4.347243 0.000000 9.592016 7.415480 5.369087 6.062767 3.924589 3.445482 3.445496 8.379217 8.040986 2.181484 2.181490 1.095226 8.065899 4.355336 4.355353 7.847602 9.115894 7.844189 2.514095 2.514110 0.000000 3.179189 2.811634 3.923386 2.690062 4.520019 4.914931 5.332058 2.174688 4.218413 5.980797 6.326488 6.615560 1.102831 4.722535 5.464461 4.924395 4.528617 4.593793 6.547612 7.101936 7.556346 0.000000 2.555768 3.411066 5.115395 3.816908 5.916406 6.545470 6.539700 2.129320 4.660270 7.635898 7.631003 8.129125 1.099793 6.415040 6.404639 5.319805 4.601256 5.321122 8.281135 8.273117 9.078177 1.804783 0.000000 3.178176 2.810391 3.921500 2.688550 4.519962 5.338975 4.908473 2.174773 4.216762 6.333188 5.976520 6.617275 1.102848 5.475578 4.709729 4.591038 4.527355 4.923359 7.111931 6.540016 7.558442 1.768285 1.804755 0.000000 2.1046193 0.3394257 0.3280498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4624 LenP2D= 15734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.05D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -587.913497445904 -587.225913497969 0.687583947936 -587.845761600150 -0.619848102181 -588.004712412594 -0.158950812444 -588.152931032608 -0.148218620014 -588.201929308503 -0.048998275895 -588.205681323274 -0.003752014771 -588.206515361056 -0.000834037782 -588.206614674107 -0.000099313052 -588.206645643542 -0.000030969434 -588.206650324125 -0.000004680583 -588.206762191532 -0.000111867407 -588.206762219214 -0.000000027682 -588.206762403754 -0.000000184540 -588.206762466893 -0.000000063139 -588.206762489449 -0.000000022555 -588.206762490165 -0.000000000716 -588.206762490253 -0.000000000088 -588.206762490300 -0.000000000047 -588.206762490304 -0.000000000005 -588.206762490 20 5.862869317912e+02 -2.852002703502e+03 9.369937140639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05442934e+00 1.68057735e-02 2.11674239e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.036243810 -0.024338951 -0.000019494 -0.011828738 -0.017575326 0.000045881 0.017434460 -0.046890618 -0.000047187 -0.041487001 0.049288201 -0.000097887 0.014136335 -0.002503598 0.000114195 0.001019093 -0.000904858 0.015670181 0.000999053 -0.000965296 -0.015731799 0.019366383 0.038895820 -0.000021122 -0.002577210 -0.007379435 0.000092024 0.004170265 0.001020604 0.007934383 0.004219990 0.001030685 -0.007655620 0.013786605 0.005465979 -0.000296929 0.001419322 0.004040027 0.000086309 -0.004635361 -0.001939731 0.004064152 -0.004602079 -0.001931537 -0.003994308 0.004668998 -0.005908853 -0.002431514 -0.005096318 0.006647539 -0.000008923 0.004635632 -0.005877256 0.002370345 0.002512371 0.001308575 0.005781741 0.002512160 0.001293209 -0.005789548 0.006116409 0.002339699 -0.000004495 0.007534247 0.002853486 0.001476924 -0.005638111 -0.000816113 -0.000002747 0.007577305 0.002847748 -0.001534562 0.049288201 0.013243230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -588.220860116766 -588.220900822498 -0.000040705732 -588.220899916252 0.000000906245 -588.220901067937 -0.000001151685 -588.220901122675 -0.000000054738 -588.220901155506 -0.000000032831 -588.220901156179 -0.000000000673 -588.220901156283 -0.000000000105 -588.220901156303 -0.000000000020 -588.220901156312 -0.000000000009 -588.220901156 10 5.854097263202e+02 -2.820520479388e+03 9.218806641119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760281 -14.098177 -14.081958 -14.047420 -10.024303 -9.948228 -9.933239 -9.915349 -9.915312 -9.915026 -9.915001 -9.911719 -9.905713 -1.008920 -0.965556 -0.863958 -0.783147 -0.711532 -0.699012 -0.683923 -0.653645 -0.616307 -0.557106 -0.545465 -0.495302 -0.482878 -0.448039 -0.446272 -0.442517 -0.416300 -0.402662 -0.388039 -0.382725 -0.381534 -0.371023 -0.364097 -0.352217 -0.351224 -0.325108 -0.324497 -0.323393 -0.310882 -0.244018 -0.235658 -0.234168 -0.224988 -0.201422 -0.102992 -0.045295 -0.042410 -0.032084 0.078204 0.085236 0.089563 0.099041 0.110288 0.125215 0.129669 0.135172 0.139001 0.145429 0.149251 0.160713 0.163862 0.167507 0.174926 0.185645 0.212398 0.215753 0.221592 0.224262 0.241748 0.249994 0.256194 0.264312 0.266295 0.280457 0.293154 0.299937 0.308603 0.327700 0.333353 0.337494 0.349313 0.360979 0.367179 0.373731 0.383437 0.385706 0.396583 0.397917 0.411757 0.423868 0.434800 0.459296 0.460853 0.482387 0.496185 0.512967 0.542074 0.575316 0.584760 0.585738 0.597095 0.611744 0.618256 0.630995 0.646928 0.665305 0.687326 0.712236 0.726071 0.780601 0.803773 0.824177 0.872486 0.885751 0.904694 0.908772 0.939211 0.961574 1.006687 1.030196 1.030883 1.061140 1.073457 1.087836 1.092476 1.145148 1.151412 1.182356 1.230246 1.288804 1.292276 1.327874 1.400884 1.444680 1.488389 1.630150 22.284427 22.378901 22.527981 22.548171 22.552547 22.609483 22.631847 22.655309 22.764727 31.372619 31.446109 31.523805 41.520258 29.117431 22.047153 22.045102 22.045569 15.958680 15.954568 15.956755 15.954030 15.957589 15.955539 15.955866 15.956357 15.954811 2.104140 2.539520 2.144449 1.581663 1.770420 1.516312 1.610667 1.689686 1.709598 1.453876 1.732592 1.494186 1.450298 1.391271 1.229891 1.535591 1.338287 1.364359 1.075634 1.181115 1.354035 1.837166 1.481066 1.442794 1.384457 1.309619 1.551716 1.349953 1.420901 1.529292 1.933339 1.195584 2.388030 1.753911 2.212868 1.433768 1.520896 2.185847 1.917849 1.875618 1.461107 1.465996 1.360524 1.164741 1.375851 1.142069 1.842419 1.257318 1.486004 1.453256 0.934634 1.235013 1.089832 1.618547 0.920288 1.571168 1.501793 1.360572 1.237053 1.853357 1.239667 1.178886 1.453557 1.400634 1.947901 2.222651 1.193382 1.311834 2.203954 1.503314 2.042106 1.806549 1.264761 1.569273 1.513257 2.338611 1.993647 1.764942 2.223774 2.061670 2.213070 1.756224 1.970375 2.780154 2.813502 2.120549 2.529143 2.039249 2.303824 1.943501 2.246590 2.141298 3.013506 2.139228 2.097624 2.091204 2.448972 2.439742 2.712204 2.487344 2.595098 2.754166 2.876995 3.017493 2.960602 2.923703 2.924996 2.752339 2.980729 2.715457 3.047496 2.526875 2.533134 2.679834 2.713949 2.727421 2.510431 2.846701 2.741815 2.636580 2.852161 3.595983 3.743823 3.639278 3.402390 5.089818 57.409337 57.405234 57.403452 57.406062 57.398001 57.387984 57.393269 57.395194 57.381667 80.105465 80.066419 80.044358 105.846218 5.854097263202D+02 PT730.300S 2017-06-23T20:42:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C H H H H H H H H H H H -0.230097 -0.124692 -0.133510 0.036698 0.322507 -0.390803 -0.390687 0.257443 -0.640753 -0.202891 -0.203040 -0.246557 -0.755448 0.241366 0.241302 0.250606 0.272030 0.250625 0.235434 0.235442 0.235879 0.244318 0.250423 0.244405 0.00000 -9.94823 -9.93324 -9.91535 -9.91531 -9.91503 -9.91500 -9.91172 -9.90571 -1.00892 -0.96556 -0.86396 -0.78315 -0.71153 -0.69901 -0.68392 -0.65364 -0.61631 -0.55711 -0.54547 -0.49530 -0.48288 -0.44804 -0.44627 -0.44252 -0.41630 -0.40266 -0.38804 -0.38272 -0.38153 -0.37102 -0.36410 -0.35222 -0.35122 -0.32511 -0.32450 -0.32339 -0.31088 -0.24402 -0.23566 -0.23417 -0.22499 -0.20142 -0.10299 -0.04529 -0.04241 -0.03208 0.07820 0.08524 0.08956 0.09904 0.11029 0.12522 0.12967 0.13517 0.13900 0.14543 0.14925 0.16071 0.16386 0.16751 0.17493 0.18565 0.21240 0.21575 0.22159 0.22426 0.24175 0.24999 0.25619 0.26431 0.26630 0.28046 0.29315 0.29994 0.30860 0.32770 0.33335 0.33749 0.34931 0.36098 0.36718 0.37373 0.38344 0.38571 0.39658 0.39792 0.41176 0.42387 0.43480 0.45930 0.46085 0.48239 0.49619 0.51297 0.54207 0.57532 0.58476 0.58574 0.59710 0.61174 0.61826 0.63100 0.64693 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0.30311 0.13322 -0.43206 0.62560 0.24595 -0.22333 1.90153 0.21611 -0.83013 0.69955 -0.81558 0.06997 -0.02293 0.00035 0.05393 0.20785 -0.03762 0.14755 -0.07500 0.06538 -0.01721 -0.01991 -0.12949 -0.01116 -0.00255 -0.01314 -0.13827 0.03212 -0.00305 0.00515 -0.01117 -0.01071 0.01367 -0.00772 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13254 0.85916 0.97673 0.85893 1.06614 1.30786 0.99648 0.24458 0.43281 0.37427 1.15936 0.83088 0.84480 0.69090 0.91702 0.97218 1.14173 0.05635 0.11957 0.41336 1.15987 0.83016 0.89203 0.87252 0.90574 1.09318 0.86508 0.00354 0.23901 0.30844 1.16018 0.82980 0.92347 0.88391 0.83564 1.12323 0.81757 -0.03508 0.18027 0.26675 1.17439 0.81394 0.76836 0.36066 0.83556 0.79595 0.94316 -0.03321 0.19464 -0.17458 1.17439 0.81411 0.75317 0.54199 0.90760 0.78586 0.92143 0.09765 0.23212 0.14500 1.17439 0.81411 0.75318 0.54189 0.90770 0.78570 0.92149 0.09814 0.23188 0.14484 1.17464 0.81415 0.80386 0.21233 0.83952 0.90013 0.71153 0.04329 0.05465 0.15988 1.17422 0.81437 0.73618 0.69221 0.98389 0.75311 0.96205 0.20690 0.07649 0.21785 1.17443 0.81419 0.75794 0.51082 0.90126 0.76474 0.93494 0.02529 0.22679 0.08605 1.17443 0.81419 0.75794 0.51080 0.90128 0.76474 0.93492 0.02513 0.22703 0.08604 1.17441 0.81420 0.75521 0.52870 0.92530 0.77412 0.90577 0.15494 0.23782 -0.02575 1.17418 0.81429 0.73015 0.69845 0.95550 0.84960 0.93752 0.21219 0.14994 0.21829 0.51299 0.24886 0.51299 0.24885 0.50670 0.24240 0.50260 0.22885 0.50671 0.24245 0.51551 0.25551 0.51551 0.25553 0.51556 0.25342 0.50304 0.24587 0.50587 0.24639 0.50301 0.24586 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C H H H H H H H H H H H -0.249515 -0.146160 -0.169568 0.014264 0.321125 -0.373309 -0.373320 0.286028 -0.617273 -0.196456 -0.196490 -0.244732 -0.740112 0.238154 0.238160 0.250895 0.268555 0.250837 0.228983 0.228962 0.231017 0.251091 0.247739 0.251127 0.00000 9.93365618e-01 1.68372040e-01 -1.53114345e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5249 0.4280 -0.0004 2.5609 -86.6599 -75.1354 -69.1982 2.6847 0.0187 -0.0360 -9.6621 1.8624 7.7997 2.6847 0.0187 -0.0360 152.0236 -3.3097 0.0141 -26.7915 10.7098 -0.0200 14.3089 -1.5091 0.0133 -0.0119 -4046.4317 -489.2316 -308.1377 86.6618 0.6694 -5.7392 0.7768 0.2122 0.5858 -666.3621 -618.3287 -141.8982 -0.1170 0.0343 7.7506 0 -588.2209012 4.11E-9 1.108E-4 -7.1835229,1.384674,5.7988489,1.9959932,0.0138832,-0.026748 C01 [X(C9H11N3O1)] 0.9933656 0.168372 -0.0001531 @ 0.000135506 0.000031636 0.000175479 0.000296272 0.000122918 -0.000034828 0.000041121 -0.000255424 0.000241110 -0.000310861 -0.000054220 0.000159617 0.000127371 0.000182527 -0.000216789 -0.000119234 -0.000043278 0.000003772 -0.000029457 0.000010323 0.000008358 -0.000306561 -0.000068806 -0.000457187 0.000029604 0.000056336 -0.000004647 0.000015586 0.000006275 0.000059294 0.000026812 0.000003447 -0.000077553 0.000033496 -0.000024072 -0.000006053 0.000105421 -0.000002071 0.000130150 0.000003334 -0.000020103 0.000036649 0.000007041 -0.000014641 -0.000033507 -0.000015105 -0.000011406 -0.000011063 -0.000029528 0.000004760 -0.000008395 0.000004116 -0.000011446 0.000019717 0.000003820 -0.000000715 0.000009501 0.000012882 0.000000847 -0.000008456 0.000027277 0.000023165 -0.000001010 0.000005860 0.000037335 0.000016222 -0.000051403 0.000039874 0.000009493 -0.000013370 -0.000013261 -0.000009873 166.11579999999998 AuxInfo=1/0/N:13,9,12,10,11,6,7,8,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:24O1NN2N2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s2;s2;s6;s7;s10s11;s8;s6;s7;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000097607 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:13,9,12,10,11,6,7,8,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:24O1NN2N2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s2;s2;s6;s7;s10s11;s8;s6;s7;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23606.inp" -scrdir="/scratch/" chk=000097607-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000111 0.015097 0.004369 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.178630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.0091730975 152 356 152 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,9,12,10,11,6,7,8,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:24O1NN2N2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s2;s2;s6;s7;s10s11;s8;s6;s7;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321922 0.000000 4.561776 2.241468 0.000000 3.547905 1.390902 1.301648 0.000000 5.829125 3.557146 1.446942 2.301933 0.000000 6.608364 4.416747 2.476932 3.195264 1.416213 0.000000 6.607830 4.417108 2.476797 3.192520 1.416199 2.456057 0.000000 1.259676 1.428709 3.541120 2.395450 4.697378 5.475801 5.474608 0.000000 2.821194 1.475086 2.678298 2.509047 4.124664 4.978997 4.982875 2.533729 0.000000 7.935306 5.759064 3.766448 4.466950 2.445087 1.412298 2.828160 6.762144 6.353592 0.000000 7.934876 5.759344 3.766352 4.465005 2.445068 2.828139 1.412301 6.761197 6.356612 2.444503 0.000000 8.527223 6.330532 4.274096 4.987889 2.829364 2.453439 2.453451 7.326378 6.947138 1.414363 1.414362 0.000000 2.453574 2.510159 4.033640 2.732254 4.818934 5.481178 5.475757 1.517684 3.891259 6.595979 6.591520 7.091091 0.000000 6.356561 4.294144 2.694336 3.270119 2.176584 1.095186 3.444652 5.303156 4.788579 2.185409 3.923261 3.449440 5.396283 0.000000 6.355593 4.294813 2.694129 3.265392 2.176577 3.444659 1.095189 5.300991 4.795719 3.923285 2.185418 3.449454 5.386556 4.342822 0.000000 3.582714 2.123537 2.670981 2.818922 4.030110 5.078036 4.631612 3.256348 1.103303 6.366263 6.017885 6.769978 4.509547 5.091264 4.272770 0.000000 2.309166 2.082259 3.746826 3.377513 5.192625 6.021960 6.026013 2.549693 1.099326 7.409202 7.412477 8.020911 4.057037 5.761993 5.769493 1.814171 0.000000 3.583972 2.123545 2.670843 2.818960 4.028087 4.624113 5.080353 3.256480 1.103293 6.011026 6.367027 6.766790 4.510429 4.261077 5.097621 1.783811 1.814155 0.000000 8.642563 6.536046 4.645927 5.292218 3.436112 2.172453 3.923861 7.488980 7.116810 1.095708 3.439102 2.180115 7.280323 2.512111 5.018974 7.224138 8.145450 6.662735 0.000000 8.641861 6.536484 4.645783 5.289299 3.436084 3.923839 2.172439 7.487461 7.121597 3.439102 1.095706 2.180115 7.273147 5.018948 2.512098 6.671993 8.150742 7.226928 4.347243 0.000000 9.592016 7.415480 5.369087 6.062767 3.924590 3.445481 3.445496 8.379217 8.040986 2.181483 2.181490 1.095225 8.065899 4.355336 4.355353 7.847602 9.115894 7.844189 2.514095 2.514110 0.000000 3.179190 2.811635 3.923387 2.690063 4.520019 4.914931 5.332059 2.174688 4.218414 5.980797 6.326488 6.615560 1.102831 4.722536 5.464462 4.924395 4.528617 4.593794 6.547611 7.101936 7.556347 0.000000 2.555768 3.411066 5.115395 3.816908 5.916405 6.545470 6.539700 2.129320 4.660269 7.635898 7.631003 8.129125 1.099794 6.415040 6.404640 5.319805 4.601255 5.321122 8.281135 8.273116 9.078177 1.804783 0.000000 3.178177 2.810392 3.921501 2.688550 4.519961 5.338975 4.908472 2.174773 4.216762 6.333188 5.976520 6.617275 1.102849 5.475578 4.709729 4.591038 4.527355 4.923359 7.111931 6.540015 7.558442 1.768286 1.804755 0.000000 C9H11N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,9,12,10,11,6,7,8,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:24O1NN2N2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s2;s2;s6;s7;s10s11;s8;s6;s7;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1046193 0.3394257 0.3280498 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4624 LenP2D= 15734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.05D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -587.933511677093 -587.197585030892 0.735926646201 -587.819140534192 -0.621555503300 -587.966737041056 -0.147596506864 -588.172114382996 -0.205377341940 -588.214928661923 -0.042814278927 -588.219768816688 -0.004840154766 -588.220723239855 -0.000954423167 -588.220889737256 -0.000166497401 -588.220935654064 -0.000045916808 -588.220941623796 -0.000005969732 -588.220900803121 0.000040820675 -588.220900547738 0.000000255383 -588.220901003990 -0.000000456253 -588.220901010612 -0.000000006622 -588.220901041876 -0.000000031264 -588.220901043415 -0.000000001538 -588.220901043637 -0.000000000223 -588.220901043637 0.000000000000 -588.220901043641 -0.000000000003 -588.220901044 20 5.854097226567e+02 -2.820520444987e+03 9.218806481887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.58D-15 1.33D-09 XBig12= 4.77D+02 1.43D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 2.02D+02 3.94D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 5.58D-01 9.15D-02. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 1.45D-04 1.30D-03. 54 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 2.44D-08 2.07D-05. 9 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 3.22D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 5.79D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.722 8.486 85.391 0.083 -0.307 100.584 381.679 13.326 138.377 0.101 -0.905 196.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871.500S 2017-06-23T20:46:04.000+02:00 -18.76028 -14.09818 -14.08196 -14.04742 -10.02430 -9.94823 -9.93324 -9.91535 -9.91531 -9.91503 -9.91500 -9.91172 -9.90571 -1.00892 -0.96556 -0.86396 -0.78315 -0.71153 -0.69901 -0.68392 -0.65364 -0.61631 -0.55711 -0.54547 -0.49530 -0.48288 -0.44804 -0.44627 -0.44252 -0.41630 -0.40266 -0.38804 -0.38272 -0.38153 -0.37102 -0.36410 -0.35222 -0.35122 -0.32511 -0.32450 -0.32339 -0.31088 -0.24402 -0.23566 -0.23417 -0.22499 -0.20142 -0.10299 -0.04530 -0.04241 -0.03208 0.07820 0.08524 0.08956 0.09904 0.11029 0.12521 0.12967 0.13517 0.13900 0.14543 0.14925 0.16071 0.16386 0.16751 0.17493 0.18564 0.21240 0.21575 0.22159 0.22426 0.24175 0.24999 0.25619 0.26431 0.26630 0.28046 0.29315 0.29994 0.30860 0.32770 0.33335 0.33749 0.34931 0.36098 0.36718 0.37373 0.38344 0.38570 0.39658 0.39792 0.41176 0.42387 0.43480 0.45930 0.46085 0.48239 0.49619 0.51297 0.54207 0.57532 0.58476 0.58574 0.59710 0.61174 0.61826 0.63100 0.64693 0.66531 0.68733 0.71224 0.72607 0.78060 0.80377 0.82418 0.87249 0.88575 0.90469 0.90877 0.93921 0.96158 1.00669 1.03020 1.03088 1.06114 1.07346 1.08784 1.09248 1.14515 1.15141 1.18236 1.23025 1.28880 1.29228 1.32787 1.40088 1.44468 1.48839 1.63015 22.28443 22.37890 22.52798 22.54817 22.55255 22.60948 22.63185 22.65531 22.76473 31.37262 31.44611 31.52380 41.52026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C H H H H H H H H H H H -0.249516 -0.146155 -0.169567 0.014264 0.321119 -0.373310 -0.373316 0.286027 -0.617276 -0.196463 -0.196483 -0.244731 -0.740114 0.238153 0.238161 0.250893 0.268555 0.250839 0.228986 0.228959 0.231017 0.251092 0.247739 0.251126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.249516 -0.146155 -0.169567 0.014264 0.321119 -0.135157 -0.135155 0.286027 0.153012 0.032523 0.032476 -0.013714 0.009844 0.00000 9.93017670e-01 1.70424990e-01 1.71528736e-03 2.04722082e+02 8.48591800e+00 8.53913054e+01 8.30056535e-02 -3.06723778e-01 1.00584067e+02 -78.7829 -10.2843 -8.4426 -2.8648 0.0004 0.0006 0.0007 60.8425 63.6577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -78.7808 60.7310 63.6569 104.3188 112.7082 140.0928 160.4701 188.3842 248.5286 318.2750 352.5513 391.4542 400.9923 457.7291 468.8856 540.8019 559.9867 573.9469 612.5344 631.1226 695.1198 748.6143 768.1287 836.4358 873.9752 910.7458 951.3228 964.4899 967.9348 985.3390 988.9997 1022.3436 1035.8861 1075.8763 1114.8183 1134.1915 1164.8360 1170.7411 1181.6153 1222.8646 1305.0732 1324.7341 1374.7890 1384.3794 1392.3203 1417.1881 1432.9680 1443.8170 1452.7966 1461.0882 1467.1479 1477.8903 1587.3216 1602.4535 1627.5838 3005.8481 3013.9006 3091.5508 3102.9711 3128.5978 3135.9348 3141.0639 3143.0282 3149.9236 3157.8886 3170.3327 3.9660 4.0265 4.9307 1.1287 3.5795 2.4969 1.3185 4.2502 4.0738 4.2103 5.2302 4.1454 3.0570 3.5961 6.8032 4.8410 4.6861 2.9755 6.5218 4.6252 1.9894 2.5288 2.6808 1.2452 3.2319 1.7195 2.6450 1.3745 2.0833 5.7070 1.3319 2.1035 1.6753 1.5447 1.3259 2.7402 2.2154 1.0528 1.3494 4.1836 1.3500 4.8962 7.6651 1.2251 2.4232 1.8296 2.2678 1.0789 1.0481 1.0446 2.0546 1.1767 6.3291 6.1454 8.3202 1.0329 1.0361 1.1008 1.0968 1.0845 1.0880 1.1021 1.1016 1.0924 1.0967 1.1017 0.0145 0.0087 0.0118 0.0072 0.0268 0.0289 0.0200 0.0889 0.1483 0.2513 0.3830 0.3743 0.2896 0.4439 0.8813 0.8342 0.8658 0.5775 1.4417 1.0855 0.5664 0.8350 0.9319 0.5133 1.4545 0.8403 1.4103 0.7533 1.1500 3.2646 0.7675 1.2953 1.0592 1.0535 0.9709 2.0769 1.7710 0.8502 1.1101 3.6860 1.3547 5.0625 8.5357 1.3833 2.7676 2.1650 2.7437 1.3252 1.3033 1.3139 2.6057 1.5143 9.3955 9.2976 12.9859 5.4986 5.5451 6.1991 6.2219 6.2543 6.3039 6.4063 6.4115 6.3860 6.4436 6.5241 0.0366 1.3946 0.0195 0.0127 6.3938 2.1811 0.0832 4.3091 1.9325 15.0878 3.4678 0.3696 0.3553 13.5494 0.3452 16.1514 5.7177 2.2965 0.0728 18.0061 37.3648 46.4128 50.3297 0.0071 22.9947 4.8290 0.8056 0.0156 242.3455 0.8617 0.2197 9.1125 7.2736 11.3154 0.2209 165.1272 45.5120 0.1785 18.8972 15.4546 0.0098 301.3036 0.3406 39.9733 66.5212 149.2505 4.8988 42.0187 15.9428 24.2539 81.1050 18.6259 4.3660 33.0716 218.0963 15.0481 1.8402 14.2464 7.5686 1.8812 4.1220 16.7283 1.0955 16.4921 28.6202 18.6173 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 -0.09 0.00 0.00 0.08 0.11 -0.18 0.04 -0.11 0.18 0.05 0.00 0.00 -0.08 0.00 0.00 0.13 0.10 -0.16 -0.02 -0.10 0.16 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.14 0.20 -0.32 0.06 -0.20 0.32 0.07 0.07 -0.10 0.21 0.00 0.00 0.06 -0.07 0.10 0.22 0.18 -0.27 -0.05 -0.18 0.27 -0.04 0.00 0.00 -0.10 -0.07 0.05 -0.11 0.00 0.00 -0.24 0.07 -0.05 -0.11 0.00 -0.01 0.28 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 -0.10 -0.07 -0.06 -0.04 0.08 0.07 -0.04 0.00 0.00 0.04 0.00 0.00 0.09 -0.07 -0.07 0.07 0.08 0.06 0.07 0.00 -0.01 0.12 0.00 0.00 -0.20 -0.13 -0.11 -0.09 0.14 0.12 -0.09 -0.13 -0.05 0.05 0.00 0.00 0.26 0.13 0.05 0.05 -0.13 -0.12 0.11 0.14 0.11 0.11 0.00 -0.01 0.20 0.24 0.09 -0.39 -0.01 0.00 -0.02 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